CID 390505

Nsc687937

Structural Information

Molecular Formula
C22H21ClN4O6
SMILES
C1C(C2=C(N1C(=O)C3=CC4=C(N3)C=C(C=C4)C(=O)NC(CO)CO)C=C(C=C2)[N+](=O)[O-])CCl
InChI
InChI=1S/C22H21ClN4O6/c23-8-14-9-26(20-7-16(27(32)33)3-4-17(14)20)22(31)19-5-12-1-2-13(6-18(12)25-19)21(30)24-15(10-28)11-29/h1-7,14-15,25,28-29H,8-11H2,(H,24,30)
InChIKey
OKVIIDPNUHUPCM-UHFFFAOYSA-N
Compound name
2-[3-(chloromethyl)-6-nitro-2,3-dihydroindole-1-carbonyl]-N-(1,3-dihydroxypropan-2-yl)-1H-indole-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

472.11496 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.12224 204.9
[M+Na]+ 495.10418 208.4
[M-H]- 471.10768 207.7
[M+NH4]+ 490.14878 212.8
[M+K]+ 511.07812 199.1
[M+H-H2O]+ 455.11222 202.4
[M+HCOO]- 517.11316 215.7
[M+CH3COO]- 531.12881 223.2
[M+Na-2H]- 493.08963 205.6
[M]+ 472.11441 205.7
[M]- 472.11551 205.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.